4561-0776 Screening compound: methyl 2-[2-(2-bromo-4-methylphenoxy)acetamido]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

4561-0776 Screening compound: methyl 2-[2-(2-bromo-4-methylphenoxy)acetamido]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
4561-0776 Screening compound: methyl 2-[2-(2-bromo-4-methylphenoxy)acetamido]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 4561-0776
methyl 2-[2-(2-bromo-4-methylphenoxy)acetamido]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

Available from 1 mg

Formats:

  • Glass Vials (4ml Glass Vials VWR #97047-678)
  • 96-tube racks (Matrix #4247 96-well 1.4ml sealed with capmats, empty cols 1 & 12, 100uL of 10mM)

Shiptime: 1 week worldwide delivery in most cases

Compound Identifiers

ChemDiv Compound ID

4561-0776

Molecular Formula

C19H20BrNO4S (C19 H20 BrNO4 S)

Compound Name

methyl 2-[2-(2-bromo-4-methylphenoxy)acetamido]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

IUPAC name

methyl 2-[2-(2-bromo-4-methylphenoxy)acetamido]-4567-tetrahydro-1-benzothiophene-3-carboxylate

SMILES

Cc(cc1)cc(Br)c1OCC(Nc1c(C(OC)=O)c(CCCC2)c2s1)=O

InChI

InChI=1S/C19H20BrNO4S/c1-11-7-8-14(13(20)9-11)25-10-16(22)21-18-17(19(23)24-2)12-5-3-4-6-15(12)26-18/h7-9H,3-6,10H2,1-2H3,(H,21,22)

InChI Key

FFAMERWEHBHALE-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02828465

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

438.34

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

4.784

Distribution Coefficient, logD

2.602

Water Solubility, LogSw

-4.78

Polar Surface Area

51.591

Acid Dissociation Constant (pKa)

5.22

Base Dissociation Constant (pKb)

-4.33

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

36.80

4561-0776 in Drug Discovery

Included in Screening Libraries

Selective Target Activity Profiling Library (14702 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 4561-0776 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of 4561-0776 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4561-0776
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4561-0776
  • 0.5–50 mg of dry powder sample in single glass vials, custom vials
  • DMSO solutions frozen 10μl–250μl@10mM (96 and 384 format)

Custom synthesis of 4561-0776 available by request